2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid

C32H36N6O6 — CID 18685280

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685280) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid
• PubChem CID: 18685280
• Molecular Formula: C32H36N6O6
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)O)cc1
• InChI: InChI=1S/C32H36N6O6/c1-18(2)16-26(31(41)38-12-14-44-15-13-38)37-29(39)21-7-11-23(25(17-21)32(42)43)24-10-4-19(3)35-27(24)30(40)36-22-8-5-20(6-9-22)28(33)34/h4-11,17-18,26H,12-16H2,1-3H3,(H3,33,34)(H,36,40)(H,37,39)(H,42,43)/t26-/m0/s1
• InChIKey: DITJVYUOSPMUMK-SANMLTNESA-N
• XLogP: 3.29
• TPSA: 187.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid (CID 18685280) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)O)cc1.

What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid?

The InChIKey is DITJVYUOSPMUMK-SANMLTNESA-N. The full InChI is InChI=1S/C32H36N6O6/c1-18(2)16-26(31(41)38-12-14-44-15-13-38)37-29(39)21-7-11-23(25(17-21)32(42)43)24-10-4-19(3)35-27(24)30(40)36-22-8-5-20(6-9-22)28(33)34/h4-11,17-18,26H,12-16H2,1-3H3,(H3,33,34)(H,36,40)(H,37,39)(H,42,43)/t26-/m0/s1.

What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid?

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 600.68 g/mol, XLogP of 3.29, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).